First atomset in PBE400 file s0022/md021.r
-0.18660077 -10.10566018 -5.14247776
-0.00010824 0.00005302 -0.00004765
-8.90177216 3.81214400 -9.40832485
0.00028776 -0.00000370 -0.00050525
-8.41044007 15.40885846 18.49927491
-0.00009362 0.00017265 -0.00025274
-8.89481259 3.83573695 2.38666136
-0.00022054 0.00027703 -0.00037900
-5.51934419 -4.07245769 -3.72237570
-0.00020294 -0.00041472 -0.00032428
-3.71776030 6.74858874 -7.79368283
-0.00022339 -0.00014266 0.00023581
-1.29757958 -4.10372896 16.84068737
-0.00011390 0.00013772 0.00003027
-5.08306856 3.72098168 8.48544643
0.00001262 -0.00019652 -0.00019136
9.53342978 4.73825679 -10.17395955
-0.00022278 0.00039249 -0.00018775
10.51517731 -7.49178842 1.17881138
0.00051272 -0.00014369 -0.00008769
-9.20963226 8.24281330 9.26496768
-0.00018829 0.00025506 0.00009765
7.73626311 5.47742860 -28.85258907
0.00031744 0.00004069 -0.00041841
8.52042930 11.04827695 -5.79041025
-0.00024802 0.00019059 -0.00011477
2.58610986 -13.25077767 11.41508331
-0.00027732 -0.00004047 -0.00040291
6.10137330 -11.19937165 8.09111788
0.00008960 0.00037434 0.00002453
22.48153331 -6.15998836 3.19919894
0.00014944 -0.00013036 0.00000889
18.52873624 -4.28916101 10.00562187
0.00015934 0.00038897 -0.00011845
-4.25125211 -16.72651856 1.51367077
-0.00013656 0.00020162 0.00016476
-20.46952928 11.89130599 3.73686814
0.00001086 -0.00005897 0.00005087
-4.47291272 -11.99380467 19.88575439
-0.00036953 0.00035004 0.00015460
-4.92620857 -12.25865100 -10.55414395
0.00018553 0.00018131 0.00007991
1.14227350 -0.27807921 -1.27693432
0.00009711 0.00007500 -0.00008893
-1.98684589 3.86560832 -2.25029193
0.00008990 -0.00014646 0.00013541
4.51150138 -3.44291749 8.79974394
0.00001257 0.00022879 0.00007471
14.55764770 14.46030628 13.45334206
0.00033580 -0.00002191 0.00005914
-5.59033462 11.73843078 -22.51226268
-0.00022481 0.00028571 0.00031099
7.72458571 -5.89127944 11.51331593
-0.00004036 -0.00044739 -0.00000492
0.30982994 14.30400554 7.58055940
0.00004711 0.00005081 -0.00007674
-10.49631211 2.29975858 6.77717345
0.00017004 -0.00029945 -0.00009900
-11.96184193 -15.08095849 -2.63365587
-0.00020179 0.00003158 -0.00013277
12.84912691 -5.66635122 -13.77173980
0.00003574 0.00020027 0.00001859
2.89100775 -17.37418888 -2.23257371
0.00001415 -0.00001128 0.00000023
-16.02485422 -7.24333476 5.14985049
0.00007885 -0.00017016 -0.00002652
-1.72626511 -8.02718702 -10.23577929
-0.00010679 -0.00012830 -0.00003294
-13.59762241 3.70203601 0.50387787
-0.00006472 -0.00046243 -0.00005060
-2.27327727 8.96359484 7.76593681
-0.00003675 0.00026233 -0.00005912
19.59046075 0.15379425 -18.09906223
-0.00004855 -0.00009776 0.00041657
12.10758990 11.14707703 1.29476830
-0.00040329 -0.00020346 0.00012129
-13.06329135 12.31553684 -10.57732423
0.00012845 0.00018561 -0.00012113
13.87442832 19.68153766 1.40986337
-0.00019269 0.00000256 0.00006659
-3.06982014 -2.42178921 0.85701789
0.00021210 -0.00011148 -0.00013134
4.65275878 -20.76847792 0.78997526
-0.00009462 -0.00006971 0.00050099
-15.30946194 -7.42304084 -3.56069856
-0.00021205 -0.00004150 0.00028406
-0.34003062 -2.40651200 10.53557724
0.00028084 -0.00012406 -0.00016964
0.37308541 -16.37414063 3.70412406
0.00013300 -0.00039991 -0.00000100
-0.46847244 3.03305049 -11.40647411
0.00006462 0.00004175 0.00023762
3.17578769 -8.68985604 -0.72062647
-0.00010550 -0.00011324 -0.00008035
3.16077262 -13.72774890 17.09538488
-0.00034582 -0.00008851 -0.00064157
-6.90838639 2.19557926 -2.01177871
0.00007018 0.00021397 0.00021985
-15.26072551 23.40601022 10.31323807
0.00011092 0.00003131 -0.00006443
15.07970540 -2.37215611 -17.37962673
-0.00000719 0.00015901 0.00016478
-6.56517407 12.55548826 8.09605195
0.00010039 0.00019735 0.00004485
-7.80880646 6.32890577 -4.64174094
-0.00005039 0.00010846 0.00008488
-8.19009011 -2.14965412 -10.21771232
-0.00009209 -0.00014809 0.00007147
7.05931257 0.25816076 -4.99096109
-0.00013718 -0.00009156 0.00009913
9.07813172 8.30877015 -13.86787144
0.00032446 -0.00029675 0.00030549
-9.89480088 -1.74847897 -4.54190152
-0.00007410 -0.00035325 0.00027952
-14.96942905 -15.28875525 4.23976795
0.00009550 0.00028752 -0.00004413
8.64379172 -0.95106648 2.47156724
0.00014897 -0.00028699 0.00019685
6.33060421 3.32931645 5.23903310
-0.00009631 0.00006253 0.00003322
9.45811605 19.44514616 -6.58772752
-0.00016240 0.00005287 -0.00020595
2.28037984 5.63795803 -15.06383144
-0.00002128 0.00000482 0.00037104
-21.60836642 0.27390271 16.67636726
0.00003076 -0.00039042 0.00028323
4.06049667 -4.30449392 2.02967440
0.00007218 -0.00025250 0.00031000
0.76419587 -9.23898609 -3.85145080
0.00049707 0.00000095 -0.00047142
0.02521015 -9.09041162 -6.66932070
0.00025730 0.00028465 0.00083687
-8.24639412 4.47291819 -7.76164948
0.00050457 0.00002196 -0.00046070
-8.50297421 2.01918217 -9.27308338
0.00074363 0.00063696 -0.00017608
-7.91169008 13.90008245 19.20392862
-0.00027203 0.00022954 -0.00009334
-7.20086047 16.81879552 18.86979626
0.00052642 -0.00016352 0.00032125
-8.01259466 5.33642203 2.32387857
-0.00011135 0.00096023 0.00011358
-9.69811005 3.62221572 4.15189852
0.00007633 0.00024252 0.00055314
-6.68508306 -2.64108416 -3.81071639
-0.00027742 -0.00026255 0.00122192
-4.07058085 -3.95308821 -5.04911468
0.00104868 -0.00007205 0.00083118
-2.44486182 5.53890511 -7.73701703
-0.00045362 -0.00003750 -0.00108275
-5.09259879 6.41659253 -6.58275153
0.00018492 0.00050333 -0.00014441
-0.21130554 -2.73543364 16.19420721
-0.00017143 -0.00029754 -0.00114250
-1.35556039 -5.40312421 15.44309741
-0.00060257 -0.00053897 -0.00015280
-4.46294428 2.83970086 6.98150644
-0.00082645 -0.00024766 -0.00001845
-5.95076660 2.46309885 9.56503686
0.00019099 0.00009263 -0.00079902
11.31704371 4.29449250 -9.74884152
-0.00027851 0.00054465 -0.00018004
8.93234427 5.49332803 -8.52838287
-0.00068339 -0.00062001 -0.00012629
9.23517943 -7.28626354 2.55258853
-0.00019294 0.00007507 -0.00018531
11.75285708 -5.99861471 1.17355672
0.00049716 0.00025532 0.00079124
-8.55206749 7.13111405 10.53761626
-0.00053952 -0.00165551 0.00062512
-11.03030090 7.73311189 9.18893613
0.00033135 0.00030141 -0.00027673
7.28584098 3.61825226 -28.45201834
0.00005469 -0.00064715 -0.00047678
9.40914198 5.85392448 -28.03201436
0.00060040 0.00035249 -0.00105038
6.74625120 10.66955332 -5.44291110
0.00060813 0.00050901 0.00047702
8.88003492 11.26539085 -7.61620845
0.00048917 0.00090653 0.00052390
0.94282582 -12.74922093 10.55901537
-0.00001392 -0.00096142 -0.00019958
3.68345012 -12.28497119 10.33025358
-0.00008107 -0.00003776 0.00094963
7.35505013 -12.48914004 8.73098780
0.00040442 -0.00014466 -0.00004170
5.16692781 -11.84288811 6.64675304
0.00020783 0.00014117 0.00161252
22.30641166 -7.38399136 1.90278726
0.00010416 0.00002943 -0.00060374
24.30197179 -5.64663001 3.05692033
-0.00039007 -0.00011465 -0.00020563
16.89253193 -3.74170009 10.68059998
-0.00033247 -0.00008614 -0.00013555
18.63137187 -6.02656862 10.41493374
-0.00035410 -0.00131663 0.00002705
-2.71345079 -16.52517464 2.64547941
-0.00017372 -0.00089204 0.00065478
-5.09849840 -15.09549935 0.92961530
0.00042459 -0.00141162 0.00007486
-21.81966350 10.54945275 3.68453464
-0.00023563 0.00088478 -0.00038744
-20.22460586 12.60529834 2.03305251
-0.00003097 0.00055205 0.00037819
-4.29927975 -13.83671376 19.78967260
0.00044169 0.00022852 0.00002333
-2.93535300 -11.09320875 19.05418947
-0.00044452 -0.00095772 0.00162295
-4.41652174 -13.65030600 -9.43060831
-0.00042679 -0.00010820 -0.00015707
-4.26671611 -12.45092651 -12.28481823
-0.00009608 -0.00010059 -0.00089771
2.10922321 0.76686826 -0.08094793
0.00022735 0.00003970 0.00091159
-0.31510800 -1.14263916 -0.43819082
-0.00012900 0.00010806 -0.00045508
-0.72939193 2.53229145 -1.60271118
-0.00013837 0.00015313 -0.00105173
-2.54953035 4.79070550 -0.74456792
0.00035493 -0.00069837 0.00055778
5.56994909 -1.93012315 9.19344930
0.00032407 -0.00030875 0.00064722
2.80514314 -2.90314190 9.24595750
0.00017667 0.00017977 -0.00016687
14.78413045 14.86808850 15.37730309
-0.00007755 0.00059052 0.00059770
16.12699482 13.49635412 13.02684327
0.00054021 -0.00003227 0.00010918
-5.22424020 12.17574869 -24.28897970
-0.00048909 0.00028768 0.00058658
-7.38458439 11.79218867 -22.28950743
-0.00066538 -0.00025707 0.00058718
6.00531191 -5.31055632 10.80881760
0.00025279 0.00011090 0.00048661
7.61991524 -7.63613394 12.02127302
-0.00035926 0.00002250 -0.00000800
-0.53002793 15.68474678 6.69448957
0.00099147 -0.00009907 0.00073983
1.43710006 13.96924680 6.18437229
-0.00111996 0.00092536 -0.00001746
-9.14905255 3.29033738 7.55517159
0.00175873 -0.00045269 0.00007192
-9.66680927 0.42275509 6.71375977
0.00044157 0.00020010 -0.00026902
-12.90634491 -14.14246813 -3.84426117
-0.00029726 0.00069721 -0.00093267
-11.76573229 -13.74290960 -1.22661672
-0.00043128 0.00021523 0.00006060
11.15725572 -5.39277907 -13.16994329
0.00041348 0.00078338 -0.00064412
13.39466697 -7.06746751 -12.72150833
-0.00002106 0.00052862 -0.00025912
0.97548007 -17.11044053 -2.16588287
0.00032677 0.00026644 0.00045640
3.49805807 -16.46812235 -3.74183732
-0.00066086 -0.00000047 -0.00045698
-16.01840133 -6.09241509 6.62527005
0.00093096 -0.00002167 0.00008554
-16.63130194 -8.99420329 5.79062754
0.00107774 0.00083778 -0.00103403
-2.78111366 -9.46106240 -10.25041476
0.00051836 0.00056818 -0.00130653
-0.23036630 -8.56222060 -11.17589417
-0.00025530 0.00022301 -0.00099864
-12.10103452 3.32588726 1.57099214
-0.00080285 0.00090337 -0.00053393
-12.99557748 5.17277842 -0.49757145
0.00033207 0.00089344 -0.00007589
-3.13041007 10.48072742 6.95296874
0.00006271 -0.00050507 0.00033210
-3.47731179 7.66609905 8.21036730
-0.00000658 -0.00044056 0.00036684
19.61345465 -0.03206099 -19.94704728
-0.00094443 0.00062263 0.00026062
20.90836497 -0.87364215 -17.43256856
-0.00018903 0.00013793 -0.00087248
10.87635503 10.35904052 2.41616393
-0.00020560 -0.00153316 0.00029003
11.76592427 13.05091908 1.25977717
0.00019223 -0.00037054 -0.00011773
-13.00386239 11.03302419 -11.87737369
-0.00090862 0.00101674 -0.00021082
-11.25049736 12.98949358 -10.43241345
-0.00035902 0.00088600 -0.00012436
14.22039567 20.36320810 -0.23799148
0.00105190 0.00027176 -0.00110681
15.12407701 19.77133229 2.93765855
-0.00039697 -0.00051948 -0.00015082
-2.38508541 -3.78699368 2.00705395
-0.00009605 0.00047495 0.00057549
-4.22282778 -3.33461545 -0.30905320
0.00040603 -0.00001211 0.00016174
3.99630433 -19.36611923 -0.50114066
0.00027038 -0.00004962 -0.00040623
6.43361890 -20.95836782 0.38516926
-0.00018743 0.00010898 -0.00035019
-15.17788364 -9.08798629 -4.57928680
0.00063475 -0.00041942 -0.00003017
-14.34603994 -7.53839865 -1.87285568
-0.00009464 0.00063865 0.00075487
-0.68838847 -0.63982785 11.02288652
0.00018682 -0.00141297 -0.00017389
-2.00947577 -3.15293758 10.48202566
0.00055999 -0.00042527 -0.00033953
0.21672224 -16.28679237 5.58182651
-0.00019685 0.00022970 -0.00002151
1.72285794 -17.55492337 3.62577132
-0.00028349 0.00001454 -0.00045661
0.55515782 3.65142533 -12.86994207
-0.00039222 -0.00062849 -0.00020127
-2.08287816 2.78649576 -12.28160048
0.00009207 0.00009721 0.00046206
2.49526074 -7.11006590 -0.01324145
0.00007377 0.00002031 -0.00087651
4.72683263 -8.38207555 -1.54050374
-0.00024997 -0.00021366 0.00010499
2.37259665 -14.30851053 15.60153902
0.00072906 -0.00087450 -0.00053513
2.18695462 -12.40433625 17.70718776
0.00007738 0.00007809 0.00021245
-7.83205553 2.04957857 -0.41774401
0.00092303 0.00058325 0.00012138
-5.20280146 2.24698210 -1.43682638
-0.00123806 -0.00024112 -0.00058066
-13.87807327 22.65711017 11.31157057
-0.00173942 0.00005154 -0.00052904
-14.80714950 25.22468163 10.67964595
-0.00019029 0.00013149 0.00118220
16.91836842 -1.66512156 -17.33251183
0.00092122 -0.00060001 0.00011825
14.97962909 -3.61592593 -15.97885921
0.00084125 -0.00016687 -0.00055411
-7.21070438 13.78501459 6.91775389
-0.00081373 -0.00047871 -0.00080148
-7.78126472 11.26078894 8.26713905
0.00017730 0.00068597 0.00006258
-9.47060567 7.05391047 -4.10569163
0.00025434 0.00064441 -0.00085490
-7.35644975 5.09302069 -3.35052055
0.00157374 0.00087058 0.00028575
-7.64338187 -2.77359432 -8.60415470
0.00069775 0.00053312 -0.00059472
-9.56660855 -3.35016507 -10.30553102
-0.00023231 -0.00018956 -0.00000338
8.12005859 -1.23850445 -5.36684035
0.00103256 -0.00062089 -0.00122244
5.51343013 0.10867498 -6.18264824
-0.00033670 -0.00029646 -0.00087569
9.06364266 7.09116815 -12.44888085
0.00007051 -0.00098476 0.00016274
8.58285366 7.64975007 -15.47500512
0.00102330 0.00133504 -0.00030528
-10.25107672 0.08295920 -4.18239249
-0.00063608 -0.00021099 -0.00068474
-11.53648006 -2.64343883 -5.08500762
0.00038607 -0.00018048 -0.00002457
-16.79637928 -14.92313111 4.18851536
0.00000162 -0.00086381 0.00011167
-14.93566935 -16.92523971 3.38705642
0.00070109 -0.00077830 0.00072343
9.75113094 -2.19991403 3.20423217
-0.00029952 0.00021476 0.00045260
9.79064617 -0.25777173 1.17534421
-0.00073554 0.00021995 0.00093009
5.80179179 2.75979476 3.55336148
-0.00099714 0.00150931 -0.00026249
7.83316003 2.54935576 5.89244322
0.00099557 0.00040870 0.00029712
8.75656543 18.11071179 -5.12024445
-0.00011835 0.00104725 -0.00009921
8.39108107 19.58332376 -8.10545505
0.00027081 -0.00054934 -0.00034563
3.85680357 4.90421733 -15.54860701
0.00058403 -0.00000860 -0.00000302
2.88763242 6.89488650 -13.80921878
-0.00047510 0.00014868 0.00028833
-22.10787365 1.87149000 15.78203686
0.00049691 -0.00037422 0.00057771
-21.86417568 0.65907113 18.46965888
0.00035443 0.00126014 0.00113649
4.59460811 -2.69834350 1.34230002
-0.00082657 -0.00008753 -0.00111746
5.43792021 -4.82637774 3.20128262
-0.00100072 -0.00085113 0.00121523